[QE-users] Incorrect identification+generations of atoms in specialpositions (space_group options used).

[Pietro Delugas]

Hi 
 which version of the code are you using ? 
 
with qe-6.6 using  your parameters I got two positions 

  site n.     atom                  positions (alat units)
         1           Zn  tau(   1) = (   0.4873906   2.5406690   1.4472625  )
         2           Zn  tau(   2) = (   0.3343454   0.8468897   0.4736359  )

With alat = 11.5468  a.u.

alat = 11.5468  a.u.

ibrav=-12


hope it helps 
greetings  - Pietro 


Sent from Mail for Windows 10

From: Michal Husak
Sent: Thursday, November 12, 2020 10:34 AM
To: users at lists.quantum-espresso.org
Subject: [QE-users] Incorrect identification+generations of atoms in specialpositions (space_group options used).

I

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